相关论文: Does Fermi Level Alignment Hold Across Organic Int…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
We highlight a new metal-molecule charge transfer process by tuning the Fermi energy of plasmonic silver nanoparticles (AgNPs) in-situ. The strong adsorption of halide ions upshifts the Fermi level of AgNPs by up to ~0.3 eV in the order:…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
The interface between the tetrathiafulvalene / tetracyanoquinodimethane (TTFTCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the…
The interface between a heavy electron coherent metallic phase and an incoherent normal metal phase is discussed. The Fermi momentum mismatch between the two phases causes the carriers to scatter at the interface. The interface conductance…
Engineering the electronic structure of organics through interface manipulation, particularly the interface dipole and the barriers to charge carrier injection, is of essential importance to improved organic devices. This requires the…
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level (EF) is critical to the conductance and functionality of…
We report on the non-trivial field dependence of charge carrier recombination in an organic blend at low temperatures. A new microwave resonance technique for monitoring charge recombination in organic semiconductors at low temperatures is…
A model describing the low density carrier state in an organic single crystal FET with high-$\kappa$ gate dielectrics is studied. The interplay between charge carrier coupling with inter-molecular vibrations in the bulk of the organic…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
A new approach to thermoelectric phenomena, as a linear transport process of non-equilibrium charge carriers, is presented. The role of non-equilibrium carriers, as well as surface and bulk recombination, is demonstrated to be crucial even…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
We investigate the electronic dynamics of a model organic photovoltaic (OPV) system consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methylester (PCBM) blend using a mixed molecular mechanics/quantum…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…